1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione

C18H17NO5 — CID 14563139

IUPAC1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(CNCCCO)cc21
InChIInChI=1S/C18H17NO5/c20-6-2-5-19-9-10-7-12-16(14(22)8-10)18(24)15-11(17(12)23)3-1-4-13(15)21/h1,3-4,7-8,19-22H,2,5-6,9H2
InChIKeyPMKFELFILLXAEU-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.35
Rot. Bonds5

About 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione

1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione (PubChem CID 14563139) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione
PubChem CID14563139
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(CNCCCO)cc21
InChIInChI=1S/C18H17NO5/c20-6-2-5-19-9-10-7-12-16(14(22)8-10)18(24)15-11(17(12)23)3-1-4-13(15)21/h1,3-4,7-8,19-22H,2,5-6,9H2
InChIKeyPMKFELFILLXAEU-UHFFFAOYSA-N
XLogP1.35
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione (CID 14563139) is 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(CNCCCO)cc21.
What is the InChIKey of 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione?
The InChIKey is PMKFELFILLXAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-6-2-5-19-9-10-7-12-16(14(22)8-10)18(24)15-11(17(12)23)3-1-4-13(15)21/h1,3-4,7-8,19-22H,2,5-6,9H2.
What are the key properties of 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione?
1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione has a molecular weight of 327.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-[(3-hydroxypropylamino)methyl]anthracene-9,10-dione is sourced from PubChem (CID 14563139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).